Chem
J-GLOBAL ID:201707009059288636
Nikkaji number:J3.531.109B
Enhydrofolin
エンヒドロホリン
Download MOL file
Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C43 H52 O16
Molecular formula furigana:
C43-H52-O16
Molecular weight:
824.873
InChI:
InChI=1S/C43H52O16/c1-11-21(3)36(45)55-29-19-26(15-12-14-20(2)18-28-30(29)22(4)37(46)56-28)39(48)53-24(6)43(9,51)41(50)58-33-31-23(5)38(47)57-34(31)35-42(8,59-35)17-13-16-27(40(49)52-10)32(33)54-25(7)44/h11,15-16,18,24,28-35,51H,4-5,12-14,17,19H2,1-3,6-10H3/b20-18+,21-11-,26-15+,27-16+/t24-,28+,29+,30-,31+,32-,33?,34-,35-,42+,43+/m0/s1
InChI key:
WQGUWBBTLPVHHK-BHLXGTERSA-N
SMILES:
COC(=O)/C/1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2C(OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C/2=C/CC/C(=C/[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](C2)OC(=O)/C(=C\C)/C)/C)[C@H]1OC(=O)C
Systematic name (3):
(3aR,4S,5S,6E,10R,11S,11aS)-5-アセトキシ-4-[[(2R,3S)-2,3-ジメチル-2-ヒドロキシ-3-[[[(3aR,4R,6E,10E,11aR)-4-[[(Z)-2-メチル-2-ブテノイル]オキシ]-10-メチル-3-メチレン-2,3,3a,4,5,8,9,11a-オクタヒドロ-2-オキソシクロデカ[b]フラン-6-イル]カルボニル]オキシ]プロピオニル]オキシ]-10-メチル-3-メチレン-2,3,3a,4,5,8,9,10,11,11a-デカヒドロ-2-オキソ-10,11-エポキシシクロデカ[b]フラン-6-カルボン酸メチル
メチル (1S,2S,4R,7E,9S,10S,11R)-10-{[(2R,3S)-3-[(3aR,4R,11aR)-10-メチル-4-{[(2Z)-2-メチルブタ-2-エノイル]オキシ}-3-メチリデン-2-オキソ-2H,3H,3aH,4H,5H,8H,9H,11aH-シクロデカ[b]フラン-6-カルボニルオキシ]-2-ヒドロキシ-2-メチルブタノイル]オキシ}-9-(アセチルオキシ)-4-メチル-12-メチリデン-13-オキソ-3,14-ジオキサトリシクロ[9.3.0.02,4 ]テトラデカ-7-エン-8-カルボキシラート
methyl (1S,2S,4R,7E,9S,10S,11R)-10-{[(2R,3S)-3-[(3aR,4R,11aR)-10-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carbonyloxy]-2-hydroxy-2-methylbutanoyl]oxy}-9-(acetyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4 ]tetradec-7-ene-8-carboxylate
Other name (3):
(3aR,4S,5S,6E,10R,11S,11aS)-5-Acetoxy-4-[[(2R,3S)-2,3-dimethyl-2-hydroxy-3-[[[(3aR,4R,6E,10E,11aR)-4-[[(Z)-2-methyl-2-butenoyl]oxy]-10-methyl-3-methylene-2,3,3a,4,5,8,9,11a-octahydro-2-oxocyclodeca[b]furan-6-yl]carbonyl]oxy]propionyl]oxy]-10-methyl-3-methylene-2,3,3a,4,5,8,9,10,11,11a-decahydro-2-oxo-10,11-epoxycyclodeca[b]furan-6-carboxylic acid methyl ester
エンヒドロホリン
Enhydrofolin
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